chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol

C31H46ClNO5 — CID 161157165

IUPACchloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol
SMILESCCCc1c(O)ccc(C(=O)CC(C)(C)C)c1O.CCCc1c(O)ccc2c(CC(C)(C)C)noc12.CCl
InChIInChI=1S/C15H21NO2.C15H22O3.CH3Cl/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-5-6-10-12(16)8-7-11(14(10)18)13(17)9-15(2,3)4;1-2/h7-8,17H,5-6,9H2,1-4H3;7-8,16,18H,5-6,9H2,1-4H3;1H3
InChIKeyUPLGGNCMJFKUFH-UHFFFAOYSA-N
MW548.16 g/mol
LogP8.60
Rot. Bonds7

About chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol

chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol (PubChem CID 161157165) has the molecular formula C31H46ClNO5 and a molecular weight of 548.16 g/mol. Its IUPAC name is chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Namechloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol
PubChem CID161157165
Molecular FormulaC31H46ClNO5
Molecular Weight548.16 g/mol
Exact Mass547.31
IUPAC Namechloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol
SMILESCCCc1c(O)ccc(C(=O)CC(C)(C)C)c1O.CCCc1c(O)ccc2c(CC(C)(C)C)noc12.CCl
InChIInChI=1S/C15H21NO2.C15H22O3.CH3Cl/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-5-6-10-12(16)8-7-11(14(10)18)13(17)9-15(2,3)4;1-2/h7-8,17H,5-6,9H2,1-4H3;7-8,16,18H,5-6,9H2,1-4H3;1H3
InChIKeyUPLGGNCMJFKUFH-UHFFFAOYSA-N
XLogP8.60
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.16
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol;ethane
CID 142247334
4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-hexylbutanamide
CID 10151002
4-[[3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-yl]oxy]-N-methyl-N-pyridin-3-ylbutanamide
CID 10173361
3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
CID 162069739
4-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-propylphenoxy]butoxy]-N'-hydrazinylbenzenecarboximidamide
CID 142867043
1-(4-hydroxy-2-methoxy-3-propylphenyl)ethanone
CID 18388441
(5-fluoro-2-hydroxyphenyl)-(3-propyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 17487725
bis(4-hydroxy-2-propan-2-yl-3-propylphenyl)methanone
CID 54305592
5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol;4-[(E)-N-hydroxy-C-(trifluoromethyl)carbonimidoyl]-2,6-dipropylbenzene-1,3-diol
CID 172965388
ethane;6-methyl-7-propyl-3-(trifluoromethyl)-1,2-benzoxazole
CID 142917151
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
(E)-1-[3-(3-chloro-3-methylbutyl)-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 71601899

Frequently Asked Questions

What is the IUPAC name of chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol?
The IUPAC name of chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol (CID 161157165) is chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol.
What is the SMILES notation for chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol?
The canonical SMILES for chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol is CCCc1c(O)ccc(C(=O)CC(C)(C)C)c1O.CCCc1c(O)ccc2c(CC(C)(C)C)noc12.CCl.
What is the InChIKey of chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol?
The InChIKey is UPLGGNCMJFKUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C15H22O3.CH3Cl/c1-5-6-11-13(17)8-7-10-12(9-15(2,3)4)16-18-14(10)11;1-5-6-10-12(16)8-7-11(14(10)18)13(17)9-15(2,3)4;1-2/h7-8,17H,5-6,9H2,1-4H3;7-8,16,18H,5-6,9H2,1-4H3;1H3.
What are the key properties of chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol?
chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol has a molecular weight of 548.16 g/mol, XLogP of 8.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;1-(2,4-dihydroxy-3-propylphenyl)-3,3-dimethylbutan-1-one;3-(2,2-dimethylpropyl)-7-propyl-1,2-benzoxazol-6-ol is sourced from PubChem (CID 161157165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).